[amino-(cyanoamino)methylidene]carbamodithioic acid

C3H4N4S2 — CID 12717750

IUPAC[amino-(cyanoamino)methylidene]carbamodithioic acid
SMILESN#CNC(N)=NC(=S)S
InChIInChI=1S/C3H4N4S2/c4-1-6-2(5)7-3(8)9/h(H4,5,6,7,8,9)
InChIKeyFCIYAYXORXVRRU-UHFFFAOYSA-N
MW160.23 g/mol
LogP-0.41
Rot. Bonds

About [amino-(cyanoamino)methylidene]carbamodithioic acid

[amino-(cyanoamino)methylidene]carbamodithioic acid (PubChem CID 12717750) has the molecular formula C3H4N4S2 and a molecular weight of 160.23 g/mol. Its IUPAC name is [amino-(cyanoamino)methylidene]carbamodithioic acid.

Molecular Properties

Compound Name[amino-(cyanoamino)methylidene]carbamodithioic acid
PubChem CID12717750
Molecular FormulaC3H4N4S2
Molecular Weight160.23 g/mol
Exact Mass159.99
IUPAC Name[amino-(cyanoamino)methylidene]carbamodithioic acid
SMILESN#CNC(N)=NC(=S)S
InChIInChI=1S/C3H4N4S2/c4-1-6-2(5)7-3(8)9/h(H4,5,6,7,8,9)
InChIKeyFCIYAYXORXVRRU-UHFFFAOYSA-N
XLogP-0.41
TPSA74.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(cyanoamino)methylidene]carbamodithioic acid?
The IUPAC name of [amino-(cyanoamino)methylidene]carbamodithioic acid (CID 12717750) is [amino-(cyanoamino)methylidene]carbamodithioic acid.
What is the SMILES notation for [amino-(cyanoamino)methylidene]carbamodithioic acid?
The canonical SMILES for [amino-(cyanoamino)methylidene]carbamodithioic acid is N#CNC(N)=NC(=S)S.
What is the InChIKey of [amino-(cyanoamino)methylidene]carbamodithioic acid?
The InChIKey is FCIYAYXORXVRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4S2/c4-1-6-2(5)7-3(8)9/h(H4,5,6,7,8,9).
What are the key properties of [amino-(cyanoamino)methylidene]carbamodithioic acid?
[amino-(cyanoamino)methylidene]carbamodithioic acid has a molecular weight of 160.23 g/mol, XLogP of -0.41, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(cyanoamino)methylidene]carbamodithioic acid is sourced from PubChem (CID 12717750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).